相关论文: Ionic Clusters vs. Shear Viscosity in Aqueous Amin…
We present a highly accurate and transferable parameterization of water using the atomic cluster expansion (ACE). To efficiently sample liquid water, we propose a novel approach that involves sampling static calculations of various ice…
We developed a new physical model to predict macroscopic properties of inorganic molten systems using a realistic description of inter-atomic interactions. Unlike the conventional approach, which tends to overestimate viscosity by several…
High-concentration aqueous electrolytes have shown promise as candidates for a safer, lower-cost battery system. Ionic conductivity is a key property required in high performing electrolytes; the Advanced Electrolyte Model (AEM) has…
Ionic liquids are a special category of molten salts with melting points near ambient temperatures or by convention below 100 C. Owing to their numerous valuable physicochemical properties as bulk liquids, solvents, at surfaces and in…
Ab initio molecular dynamics simulations are used to investigate the structure and electronic properties of the liquid Ag-Se system at three compositions. The realism of the simulations is demonstrated by comparison with diffraction data…
Despite the widespread use of zeolites in chemical industry, their formation process is not fully understood due to the complex and heterogeneous structure of traditional synthesis media. Hydrated silicate ionic liquids (HSILs) have been…
Ionic liquids (ILs) are an exciting class of electrolytes finding applications in many areas from energy storage to solvents, where they have been touted as ``designer solvents'' as they can be mixed to precisely tailor the physiochemical…
Lithium chloride LiCl is widely used as a prototype system to study the strongly dissociated 1-1 electrolyte solution. Here, we combined experimental measurements and classical molecular dynamics simulations to study the ion conduction in…
Highly concentrated aqueous lithium chloride solutions were investigated by classical molecular dynamics (MD) and reverse Monte Carlo (RMC) simulations. At first MD calculations were carried out applying twenty-nine combinations of…
The dynamics of water in electrolyte solutions exhibits a striking, ion-specific anomaly: the diffusion coefficient of water is enhanced relative to the neat liquid in chaotropic CsI solutions, yet suppressed in kosmotropic NaCl solutions.…
Here we study theoretically the dynamics of a 2D and a 3D isotropic droplet in a nematic liquid crystal under a shear flow. We find a large repertoire of possible nonequilibrium steady states as a function of the shear rate and of the…
We study ionic liquids composed 1-alkyl-3-methylimidazolium cations and bis(trifluoromethyl-sulfonyl)imide anions ([C$_n$MIm][NTf$_2$]) with varying chain-length $n\!=\!2, 4, 6, 8$ by using molecular dynamics simulations. We show that a…
In recent experiments involving PNIPAM copolymers it has been observed that stable spherical nanoparticles are being formed by association of several chains in poor aqueous solution instead of aggregation. This type of mesoscopic structures…
In this work we present the dielectric behavior of water with a novel flexible model that improved all three sites water models Different concentrations of the ionic liquid 1- butyl-3-methylimidazolium [bmim]…
Associated absorption lines (AALs) in quasar spectra are valuable probes of the gas kinematics and physical conditions in quasar environments. The host galaxies are by definition in an active evolution stage that might involve large-scale…
The structure of aqueous CsCl solutions was investigated by classical molecular dynamics simulations (MD) at three salt concentrations (1.5, 7.5, and 15 mol %). Thirty interatomic potential sets, based on the 12-6 Lennard-Jones model,…
Aqueous lithium chloride solutions up to very high concentrations were investigated in classical molecular dynamics simulations. Various force fields based on the 12-6 Lennard-Jones model, parametrized for non-polarizable water solvent…
Shear cell simulations and experiments of weakly wetted particles (a few volume percent liquid binders) are compared, with the goal to understand their flow rheology. Application examples are cores for metal casting by core shooting made of…
Water-in-Salt-Electrolytes (WiSEs) are an exciting class of concentrated electrolytes finding applications in energy storage devices because of their expanded electrochemical stability window, good conductivity and cation transference…
Our paper proposes an innovative approach for modeling Fluid-Structure Interaction (FSI). Our method combines both traditional monolithic and partitioned approaches, creating a hybrid solution that facilitates FSI. At each time iteration,…